CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198894_p7 (2541845)

Formula C₃₀H₂₈F₅N₄O₂S

MW 603.64

InChIKey FUONBUGRIAXKMC-BXPGMOAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.89

logP 8.3162

PSA 91.85

MR 158.646

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.32397

PM7_Total_Energy_ev -7893.29772

PM7_Electronic_Energy_ev -76119.44261

PM7_Dipole_Debye 25.89836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev -3.733

PM7_COSMO_Area_square_ang 501.88

PM7_COSMO_Volue_cubic_ang 679.19

PM7_Electron_Affinity_ev 3.733

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 6.464

PM7_Global_Hardness_ev 3.232

PM7_Global_Softness_ev 0.3094059405940594

PM7_Chemical_Potential_ev -6.965

PM7_Electronigativity_ev 6.965

PM7_Back_Donation_Energy_ev -0.808

PM7_Electrophilicity_ev 7.504830600247525

OPENEYE_Name ~{N}-[4-[[2-[2-(1,1-difluoroethyl)-4,5-difluoro-phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]-2-methoxy-phenyl]-1-(3-fluoropropyl)azetidin-1-ium-3-amine

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4cc(c(cc4C(C)(F)F)F)F)Oc5ccc(c(c5)OC)NC6C[NH+](C6)CCCF

Canonical_SMILES FCCC[N@@H+]1C[C@@H](C1)Nc1ccc(cc1OC)Oc1c(sc2c1ccc1c2cn[nH]1)c1cc(F)c(cc1C(F)(F)C)F

InChI 1/C30H27F5N4O2S/c1-30(34,35)21-12-23(33)22(32)11-19(21)29-27(18-5-7-24-20(13-36-38-24)28(18)42-29)41-17-4-6-25(26(10-17)40-2)37-16-14-39(15-16)9-3-8-31/h4-7,10-13,16,37H,3,8-9,14-15H2,1-2H3,(H,36,38)/p+1/fC30H28F5N4O2S/h38-39H/q+1

InChI_3D 1S/C30H27F5N4O2S/c1-30(34,35)21-12-23(33)22(32)11-19(21)29-27(18-5-7-24-20(13-36-38-24)28(18)42-29)41-17-4-6-25(26(10-17)40-2)37-16-14-39(15-16)9-3-8-31/h4-7,10-13,16,37H,3,8-9,14-15H2,1-2H3,(H,36,38)/p+1

AuxInfo 1/1/N:25,26,27,4,1,3,2,29,28,7,5,6,8,22,23,24,15,9,11,10,12,18,19,13,14,16,17,20,21,30,39,37,38,40,41,31,34,32,33,36,35,42/E:(14,15)(34,35)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;s8;d5;d6s11;s2d10;s3;s4d7;s7d14;s9;s5;s6d18;d9s10;s11d17;;;s22s23;;;;s27;s27;s12s25;d8;s13s31;s22s23s28;s14s24;s15s17;s16s26;s18;s19;s29;s30;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s34;s33;/rC:1.584,2.0818,0;2.5923,2.0818,0;-1.5494,4.7857,0;-1.7484,3.8056,0;-2.3783,-.3839,0;-2.3717,-2.3891,0;-.0489,3.4556,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-.5953,5.1023,0;-1.003,3.139,0;.1597,4.4388,0;.0999,.9951,0;-3.2464,-.8907,0;-3.2475,-1.8959,0;1.5812,.3442,0;;-2.4568,7.9035,0;-1.0454,7.9905,0;-1.7076,7.2413,0;.2347,-2.8714,0;2.0225,5.9694,0;-3.855,10.4739,0;-3.1058,9.8117,0;-4.6043,11.1362,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-1.7946,8.6527,0;-.3964,6.0823,0;-1.2062,2.1598,0;1.8207,4.9899,0;-4.1134,-.3924,0;-4.1111,-2.4001,0;-5.3536,11.7985,0;-1.129,-3.246,0;-.1399,-1.5077,0;.9156,-.4022,0;1.3344,2.5151,0;2.8429,2.5145,0;-1.9235,5.1174,0;-2.2229,3.6482,0;-2.38,.1161,0;-2.3678,-2.8891,0;.3238,3.1222,0;3.1601,-.9039,0;-2.7879,7.5289,0;-2.8314,8.2346,0;-.7143,8.3651,0;-.6708,7.6593,0;-2.0388,6.8666,0;-.0126,-3.306,0;.6693,-3.1187,0;.482,-2.4368,0;2.5122,5.8685,0;1.5328,6.0703,0;2.1234,6.4591,0;-4.1862,10.0993,0;-3.5239,10.8486,0;-3.4369,9.437,0;-2.7747,10.1863,0;-4.2732,11.5108,0;-4.9354,10.7616,0;4.4515,1.3327,0;.0777,6.2411,0;-1.4634,9.0273,0;

Duplicates CHEMBL5198894_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198894_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198894_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198894_p7.sdf

Formula	C₃₀H₂₈F₅N₄O₂S
MW	603.64
InChIKey	FUONBUGRIAXKMC-BXPGMOAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.89
logP	8.3162
PSA	91.85
MR	158.646
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.32397
PM7_Total_Energy_ev	-7893.29772
PM7_Electronic_Energy_ev	-76119.44261
PM7_Dipole_Debye	25.89836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	-3.733
PM7_COSMO_Area_square_ang	501.88
PM7_COSMO_Volue_cubic_ang	679.19
PM7_Electron_Affinity_ev	3.733
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	6.464
PM7_Global_Hardness_ev	3.232
PM7_Global_Softness_ev	0.3094059405940594
PM7_Chemical_Potential_ev	-6.965
PM7_Electronigativity_ev	6.965
PM7_Back_Donation_Energy_ev	-0.808
PM7_Electrophilicity_ev	7.504830600247525
OPENEYE_Name	~{N}-[4-[[2-[2-(1,1-difluoroethyl)-4,5-difluoro-phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]-2-methoxy-phenyl]-1-(3-fluoropropyl)azetidin-1-ium-3-amine
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4cc(c(cc4C(C)(F)F)F)F)Oc5ccc(c(c5)OC)NC6C[NH+](C6)CCCF
Canonical_SMILES	FCCC[N@@H+]1C[C@@H](C1)Nc1ccc(cc1OC)Oc1c(sc2c1ccc1c2cn[nH]1)c1cc(F)c(cc1C(F)(F)C)F
InChI	1/C30H27F5N4O2S/c1-30(34,35)21-12-23(33)22(32)11-19(21)29-27(18-5-7-24-20(13-36-38-24)28(18)42-29)41-17-4-6-25(26(10-17)40-2)37-16-14-39(15-16)9-3-8-31/h4-7,10-13,16,37H,3,8-9,14-15H2,1-2H3,(H,36,38)/p+1/fC30H28F5N4O2S/h38-39H/q+1
InChI_3D	1S/C30H27F5N4O2S/c1-30(34,35)21-12-23(33)22(32)11-19(21)29-27(18-5-7-24-20(13-36-38-24)28(18)42-29)41-17-4-6-25(26(10-17)40-2)37-16-14-39(15-16)9-3-8-31/h4-7,10-13,16,37H,3,8-9,14-15H2,1-2H3,(H,36,38)/p+1
AuxInfo	1/1/N:25,26,27,4,1,3,2,29,28,7,5,6,8,22,23,24,15,9,11,10,12,18,19,13,14,16,17,20,21,30,39,37,38,40,41,31,34,32,33,36,35,42/E:(14,15)(34,35)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;s8;d5;d6s11;s2d10;s3;s4d7;s7d14;s9;s5;s6d18;d9s10;s11d17;;;s22s23;;;;s27;s27;s12s25;d8;s13s31;s22s23s28;s14s24;s15s17;s16s26;s18;s19;s29;s30;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s34;s33;/rC:1.584,2.0818,0;2.5923,2.0818,0;-1.5494,4.7857,0;-1.7484,3.8056,0;-2.3783,-.3839,0;-2.3717,-2.3891,0;-.0489,3.4556,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-.5953,5.1023,0;-1.003,3.139,0;.1597,4.4388,0;.0999,.9951,0;-3.2464,-.8907,0;-3.2475,-1.8959,0;1.5812,.3442,0;;-2.4568,7.9035,0;-1.0454,7.9905,0;-1.7076,7.2413,0;.2347,-2.8714,0;2.0225,5.9694,0;-3.855,10.4739,0;-3.1058,9.8117,0;-4.6043,11.1362,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-1.7946,8.6527,0;-.3964,6.0823,0;-1.2062,2.1598,0;1.8207,4.9899,0;-4.1134,-.3924,0;-4.1111,-2.4001,0;-5.3536,11.7985,0;-1.129,-3.246,0;-.1399,-1.5077,0;.9156,-.4022,0;1.3344,2.5151,0;2.8429,2.5145,0;-1.9235,5.1174,0;-2.2229,3.6482,0;-2.38,.1161,0;-2.3678,-2.8891,0;.3238,3.1222,0;3.1601,-.9039,0;-2.7879,7.5289,0;-2.8314,8.2346,0;-.7143,8.3651,0;-.6708,7.6593,0;-2.0388,6.8666,0;-.0126,-3.306,0;.6693,-3.1187,0;.482,-2.4368,0;2.5122,5.8685,0;1.5328,6.0703,0;2.1234,6.4591,0;-4.1862,10.0993,0;-3.5239,10.8486,0;-3.4369,9.437,0;-2.7747,10.1863,0;-4.2732,11.5108,0;-4.9354,10.7616,0;4.4515,1.3327,0;.0777,6.2411,0;-1.4634,9.0273,0;
Duplicates	CHEMBL5198894_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198894_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198894_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198894_p7.sdf